8-bromo-7-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline;4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide

C27H41BrN4O4S — CID 174343825

IUPAC8-bromo-7-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline;4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide
SMILESCCCCCN1CCc2ccc(OC)c(Br)c2C1.COc1ccc(S(N)(=O)=O)cc1N1CCN(C)CC1
InChIInChI=1S/C15H22BrNO.C12H19N3O3S/c1-3-4-5-9-17-10-8-12-6-7-14(18-2)15(16)13(12)11-17;1-14-5-7-15(8-6-14)11-9-10(19(13,16)17)3-4-12(11)18-2/h6-7H,3-5,8-11H2,1-2H3;3-4,9H,5-8H2,1-2H3,(H2,13,16,17)
InChIKeyHKWDCTZIBKJQBD-UHFFFAOYSA-N
MW597.62 g/mol
LogP4.10
Rot. Bonds8

About 8-bromo-7-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline;4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide

8-bromo-7-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline;4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide (PubChem CID 174343825) has the molecular formula C27H41BrN4O4S and a molecular weight of 597.62 g/mol. Its IUPAC name is 8-bromo-7-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline;4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name8-bromo-7-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline;4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide
PubChem CID174343825
Molecular FormulaC27H41BrN4O4S
Molecular Weight597.62 g/mol
Exact Mass596.20
IUPAC Name8-bromo-7-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline;4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide
SMILESCCCCCN1CCc2ccc(OC)c(Br)c2C1.COc1ccc(S(N)(=O)=O)cc1N1CCN(C)CC1
InChIInChI=1S/C15H22BrNO.C12H19N3O3S/c1-3-4-5-9-17-10-8-12-6-7-14(18-2)15(16)13(12)11-17;1-14-5-7-15(8-6-14)11-9-10(19(13,16)17)3-4-12(11)18-2/h6-7H,3-5,8-11H2,1-2H3;3-4,9H,5-8H2,1-2H3,(H2,13,16,17)
InChIKeyHKWDCTZIBKJQBD-UHFFFAOYSA-N
XLogP4.10
TPSA88.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.62
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-chloro-7-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 174381587
6,7,10,11-tetramethoxy-2-pentyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine
CID 71450217
6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
6-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 68537922
4-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 6918647
1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]undecan-1-one
CID 46088262
2-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]-5-sulfamoylbenzamide
CID 3075862
2-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline
CID 18354575
N,N-diethyl-4-methoxy-3-(4-undecanoylpiperazin-1-yl)benzenesulfonamide
CID 46088273
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 18180115
6-bromo-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole
CID 118181432
(2R)-1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2-methylbutan-1-one
CID 92771174

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline;4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide?
The IUPAC name of 8-bromo-7-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline;4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide (CID 174343825) is 8-bromo-7-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline;4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide.
What is the SMILES notation for 8-bromo-7-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline;4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide?
The canonical SMILES for 8-bromo-7-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline;4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide is CCCCCN1CCc2ccc(OC)c(Br)c2C1.COc1ccc(S(N)(=O)=O)cc1N1CCN(C)CC1.
What is the InChIKey of 8-bromo-7-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline;4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide?
The InChIKey is HKWDCTZIBKJQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO.C12H19N3O3S/c1-3-4-5-9-17-10-8-12-6-7-14(18-2)15(16)13(12)11-17;1-14-5-7-15(8-6-14)11-9-10(19(13,16)17)3-4-12(11)18-2/h6-7H,3-5,8-11H2,1-2H3;3-4,9H,5-8H2,1-2H3,(H2,13,16,17).
What are the key properties of 8-bromo-7-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline;4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide?
8-bromo-7-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline;4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide has a molecular weight of 597.62 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline;4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 174343825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).